(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone

C13H13Cl2N3O2 — CID 114669775

IUPAC(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-20-5-4-18-12(10(15)7-17-18)13(19)8-2-3-11(16)9(14)6-8/h2-3,6-7H,4-5,16H2,1H3
InChIKeyHWBSBYLXUCDPQH-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.65
Rot. Bonds5

About (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone

(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (PubChem CID 114669775) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
PubChem CID114669775
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-20-5-4-18-12(10(15)7-17-18)13(19)8-2-3-11(16)9(14)6-8/h2-3,6-7H,4-5,16H2,1H3
InChIKeyHWBSBYLXUCDPQH-UHFFFAOYSA-N
XLogP2.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 115815185
(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114670767
(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114671126
(4-amino-3-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114667997
(3-bromo-5-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107944833
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257
(2-bromo-5-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 105135470
(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815340

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (CID 114669775) is (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is COCCn1ncc(Cl)c1C(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The InChIKey is HWBSBYLXUCDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-20-5-4-18-12(10(15)7-17-18)13(19)8-2-3-11(16)9(14)6-8/h2-3,6-7H,4-5,16H2,1H3.
What are the key properties of (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone has a molecular weight of 314.17 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 114669775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).